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	hartrees
Energy at 0K	-307.373114
Energy at 298.15K	-307.379825
Nuclear repulsion energy	271.014119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3709	61.30
2	A'	3226	3098	4.21
3	A'	3220	3091	16.85
4	A'	3205	3077	17.73
5	A'	3197	3069	0.04
6	A'	3177	3050	14.91
7	A'	1669	1603	56.52
8	A'	1657	1591	39.16
9	A'	1538	1477	68.34
10	A'	1506	1446	20.79
11	A'	1388	1333	15.06
12	A'	1359	1304	16.38
13	A'	1300	1248	92.26
14	A'	1193	1145	49.97
15	A'	1190	1143	80.54
16	A'	1178	1131	17.66
17	A'	1099	1055	15.51
18	A'	1050	1009	6.95
19	A'	1010	969	0.75
20	A'	833	800	19.95
21	A'	627	602	0.47
22	A'	533	511	1.47
23	A'	405	389	10.95
24	A"	987	947	0.12
25	A"	966	928	0.04
26	A"	890	855	6.36
27	A"	825	792	0.00
28	A"	759	729	77.77
29	A"	688	660	19.94
30	A"	513	493	15.53
31	A"	418	401	0.69
32	A"	342	328	114.76
33	A"	229	220	1.20

Atom	x (Å)	y (Å)
C1	0.000	0.941
C2	-1.205	0.233
C3	-1.189	-1.162
C4	0.020	-1.856
C5	1.219	-1.139
C6	1.217	0.253
O7	0.051	2.305
H8	-0.843	2.664
H9	-2.153	0.769
H10	-2.130	-1.704
H11	0.030	-2.942
H12	2.168	-1.668
H13	2.142	0.821

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3975	2.4152	2.7969	2.4107	1.3974	1.3652	1.9189	2.1595	3.3961	3.8826	3.3922	2.1450
C2	1.3975		1.3953	2.4224	2.7859	2.4220	2.4230	2.4579	1.0885	2.1471	3.4069	3.8726	3.3982
C3	2.4152	1.3953		1.3942	2.4080	2.7907	3.6819	3.8418	2.1584	1.0866	2.1570	3.3951	3.8761
C4	2.7969	2.4224	1.3942		1.3971	2.4250	4.1612	4.6023	3.4081	2.1559	1.0857	2.1564	3.4160
C5	2.4107	2.7859	2.4080	1.3971		1.3922	3.6365	4.3265	3.8745	3.3969	2.1600	1.0867	2.1664
C6	1.3974	2.4220	2.7907	2.4250	1.3922		2.3595	3.1711	3.4087	3.8773	3.4085	2.1441	1.0855
O7	1.3652	2.4230	3.6819	4.1612	3.6365	2.3595		0.9641	2.6864	4.5643	5.2468	4.5017	2.5632
H8	1.9189	2.4579	3.8418	4.6023	4.3265	3.1711	0.9641		2.3036	4.5543	5.6738	5.2762	3.5079
H9	2.1595	1.0885	2.1584	3.4081	3.8745	3.4087	2.6864	2.3036		2.4737	4.3053	4.9611	4.2947
H10	3.3961	2.1471	1.0866	2.1559	3.3969	3.8773	4.5643	4.5543	2.4737		2.4893	4.2988	4.9626
H11	3.8826	3.4069	2.1570	1.0857	2.1600	3.4085	5.2468	5.6738	4.3053	2.4893		2.4895	4.3154
H12	3.3922	3.8726	3.3951	2.1564	1.0867	2.1441	4.5017	5.2762	4.9611	4.2988	2.4895		2.4895
H13	2.1450	3.3982	3.8761	3.4160	2.1664	1.0855	2.5632	3.5079	4.2947	4.9626	4.3154	2.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.725	C1	C2	H9	120.096
C1	C6	C5	119.574	C1	C6	H13	118.976
C1	O7	H8	109.733	C2	C1	C6	120.126
C2	C1	O7	122.568	C2	C3	C4	120.551
C2	C3	H10	119.263	C3	C2	H9	120.178
C3	C4	C5	119.242	C3	C4	H11	120.359
C4	C3	H10	120.186	C4	C5	C6	120.782
C4	C5	H12	119.978	C5	C4	H11	120.399
C5	C6	H13	121.450	C6	C1	O7	117.305
C6	C5	H12	119.241

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3PW91/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.401
2	C	0.229
3	C	-0.343
4	C	-0.106
5	C	-0.286
6	C	0.322
7	O	-0.512
8	H	0.355
9	H	0.131
10	H	0.152
11	H	0.149
12	H	0.153
13	H	0.158

	x	y	z	Total
	-1.392	-0.067	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	11.970	-0.190	-0.009
y	-0.190	13.224	0.003
z	-0.009	0.003	6.262

<r²>	186.567
(<r²>)^1/2	13.659

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)